75811001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 20 21 20 8 9 11 8 10 18 21 19 8 11 19 22 10 13 14 12 17 18 15 23 16 24 16 25 26 20 27 28 21 29 1 1 1 2 2 1 2 1 3 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 7 8 11 19 22 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -3.0521 1.7088 -1.9912 1.1157 -3.3934 0.2101 -0.4456 0.7399 2.7418 2.2627 -1.5989 -2.2463 3.893 2.9626 4.5669 4.1094 -2.3207 -2.7931 -0.0914 -2.9309 -3.4469 -0.8601 4.2559 2.6139 5.4602 4.6465 -1.9244 -2.7648 -3.9355 -2.8206 0.5594 2.3431 0.4759 -1.5802 4.3951 1.827 0.9648 -0.3599 -0.2863 1.5298 0.1864 -1.0935 -0.972 -1.7627 -1.7041 -0.5474 -0.3696 3.2756 -1.7968 -2.2641 1.6883 -1.1438 -0.933 -2.3363 -2.2311 -0.1593 0.1478 -3.2313 2.3982 1.7537 -1.2219 -0.755 -1.5408 0.4723 0.601 0.4038 0.7236 -0.5878 -0.3862 -0.3539 1.0526 -1.6042 0.0278 -1.284 0.8249 -1.4994 0.529 0.8222 -0.3758 1.6079 2.0746 -2.6323 0.2609 -2.0678 1.7578 -2.4534 -0.4455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0484C8B900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.3063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 16547263309734488971 107951 10 17617680764321902367 11488393 25 17974574898836695296 11552529 35 15266478743134976014 11582403 64 15605860500139039873 12363563 72 18413103987229917983 12553582 1 18411146835031259843 12596599 1 17346045566313909559 12633257 1 16343157873535410467 12707595 3 18336829813407393243 12714826 92 18335427837381776271 12788726 201 18193269694056705705 12841375 5 17977964697216072329 13681431 1 18267864058872811888 14863182 85 16820260450483544307 16752209 62 18042108891515586835 1813 80 18272383000096392199 18186145 218 11097850753446488642 20600515 1 17970040366649247456 20645477 70 17907281501809123351 20693207 138 17751070526107810331 21452121 199 18411696621321343036 21591331 117 17533811379197873411 21731516 1 18339088188921178871 23557571 272 18339350882322876608 23559900 14 18126836111349612426 25 1 12468629478942801148 4921388 177 18191318082597915782 633830 44 12396567512523099586 81228 2 18198902513574778049 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.15 7.67 3.81 1.84 3.75 3.73 0.23 -8.18 -0.98 -1.62 1.21 -0.64 -0.96 1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 895.444 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.7 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 237 48 154 321 283 333 184 102 41 113 240 324 168 311 64 316 290 310 309 61 175 164 140 93 320 254 239 296 236 152 318 174 269 101 298 252 172 267 203 295 301 45 243 268 292 300 263 201 219 161 211 286 70 262 130 54 319 196 43 234 78 247 329 94 261 255 112 135 302 30 312 109 141 165 117 278 14 287 281 256 149 233 266 285 307 33 85 331 56 13 107 79 195 220 273 59 99 299 276 119 173 282 29 186 159 35 294 306 146 293 313 176 251 150 90 50 169 49 181 51 71 246 334 322 274 270 105 279 138 155 69 275 222 304 177 280 96 259 36 158 32 106 272 323 22 179 38 52 271 229 114 191 209 190 178 86 231 122 157 326 98 249 2 136 226 212 39 303 193 325 84 123 180 15 31 65 315 144 111 213 16 25 277 308 170 250 284 228 82 26 10 91 4 116 289 3 244 317 120 9 242 206 148 183 305 58 121 72 248 80 12 74 330 47 11 188 227 53 314 133 332 55 194 197 73 46 28 210 87 204 297 199 288 264 171 291 137 125 223 200 207 110 103 57 225 34 97 218 185 66 134 68 24 224 127 21 67 27 327 81 115 202 44 89 37 63 124 253 235 42 162 245 142 230 88 205 76 77 192 265 147 40 189 160 6 151 7 198 167 132 92 156 126 23 139 145 60 187 143 131 128 118 5 8 328 62 238 214 153 241 104 182 163 75 129 95 18 83 232 166 17 221 108 19 20 217 215 100 260 208 216 257 258 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.11 10 0.23 11 0.42 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.36 2 -0.08 20 0.11 21 0.16 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.62 6 -0.56 7 0.44 8 0.2 9 0.04 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 4 8 9 10 rings 6 5 12 17 18 20 21 rings 6 9 10 13 14 15 16 rings 21 1 0 1 0 0 0 0 1 3